2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine

C25H28FN3O — CID 72694574

IUPAC2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
SMILESCc1ccc(-c2cn3c(n2)C(OC2CCN(C)CC2)c2ccccc2CC3)c(F)c1
InChIInChI=1S/C25H28FN3O/c1-17-7-8-21(22(26)15-17)23-16-29-14-9-18-5-3-4-6-20(18)24(25(29)27-23)30-19-10-12-28(2)13-11-19/h3-8,15-16,19,24H,9-14H2,1-2H3
InChIKeyAPMRBWKZMKSEGX-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.75
Rot. Bonds3

About 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine

2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine (PubChem CID 72694574) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
PubChem CID72694574
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
SMILESCc1ccc(-c2cn3c(n2)C(OC2CCN(C)CC2)c2ccccc2CC3)c(F)c1
InChIInChI=1S/C25H28FN3O/c1-17-7-8-21(22(26)15-17)23-16-29-14-9-18-5-3-4-6-20(18)24(25(29)27-23)30-19-10-12-28(2)13-11-19/h3-8,15-16,19,24H,9-14H2,1-2H3
InChIKeyAPMRBWKZMKSEGX-UHFFFAOYSA-N
XLogP4.75
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The IUPAC name of 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine (CID 72694574) is 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine.
What is the SMILES notation for 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The canonical SMILES for 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine is Cc1ccc(-c2cn3c(n2)C(OC2CCN(C)CC2)c2ccccc2CC3)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The InChIKey is APMRBWKZMKSEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-17-7-8-21(22(26)15-17)23-16-29-14-9-18-5-3-4-6-20(18)24(25(29)27-23)30-19-10-12-28(2)13-11-19/h3-8,15-16,19,24H,9-14H2,1-2H3.
What are the key properties of 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine has a molecular weight of 405.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenyl)-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine is sourced from PubChem (CID 72694574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).